Running Job 1 of 1 h2_3,95.inp qchem h2_3,95.inp_31665.0 /mnt/beegfs/tmpdir/qchem31665/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,95.inp_31665.0 /mnt/beegfs/tmpdir/qchem31665/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, C. F. Williams, Q. Wu, X. Xu, W. Zhang Please cite Q-Chem as follows: Y. Shao et al., Mol. Phys. 113, 184-215 (2015) DOI: 10.1080/00268976.2014.952696 Q-Chem 5.2.1 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ Q-Chem begins on Thu Dec 17 15:34:56 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem31665// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 NAlpha2: 4 NElect 2 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-TDDFT $end $molecule 0 3 H 0 0 0 H 0 0 3.95 $end $rem JOBTYPE = sp METHOD = B3LYP BASIS = CC-PVQZ PURECART = 2222 SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 16 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -1.9750000000 2 H 0.0000000000 0.0000000000 1.9750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.13396891 hartrees There are 2 alpha and 0 beta electrons Q-Chem warning in module forms1/BasisType.C, line 1983: You are not using the predefined 5D/6D in this basis set. Requested basis set is cc-pVQZ There are 20 shells and 70 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) H ( 1) H ( 2) 3.950000 A cutoff of 1.0D-12 yielded 176 shell pairs There are 2081 function pairs Smallest overlap matrix eigenvalue = 1.80E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000008 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 0.090382 electrons ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 LYP Using SG-1 standard quadrature grid A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 0.0634072099 6.72e-04 2 -0.9883753207 2.44e-03 3 -0.9874266982 2.53e-03 4 -1.0039908847 3.80e-04 5 -1.0045624303 2.41e-05 6 -1.0045648509 1.62e-07 7 -1.0045648510 5.43e-08 8 -1.0045648510 2.65e-10 Convergence criterion met --------------------------------------- SCF time: CPU 0.90s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0045648510 Total energy in the final basis set = -1.0045648510 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. Spin-flip DFT calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 16 0.018652 0.002029 2 2 14 0.000870 0.000202 3 12 4 0.000016 0.000004 4 16 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.3612 Total energy for state 1: -0.73404436 au : 0.1218 S( 1) --> S( 2) amplitude = -0.5544 alpha S( 2) --> S( 1) amplitude = 0.8245 alpha Excited state 2: excitation energy (eV) = 7.4047 Total energy for state 2: -0.73244792 au : 1.8613 S( 1) --> S( 1) amplitude = 0.7813 alpha S( 2) --> S( 2) amplitude = -0.6135 alpha Excited state 3: excitation energy (eV) = 9.2677 Total energy for state 3: -0.66398293 au : 0.2249 S( 1) --> S( 1) amplitude = 0.6203 alpha S( 2) --> S( 2) amplitude = 0.7836 alpha Excited state 4: excitation energy (eV) = 9.3154 Total energy for state 4: -0.66222901 au : 0.1870 S( 1) --> S( 2) amplitude = 0.8262 alpha S( 2) --> S( 1) amplitude = 0.5615 alpha Excited state 5: excitation energy (eV) = 15.8278 Total energy for state 5: -0.42290488 au : 0.8770 S( 1) --> V( 2) amplitude = -0.4625 alpha S( 2) --> V( 1) amplitude = 0.8770 alpha Excited state 6: excitation energy (eV) = 15.9000 Total energy for state 6: -0.42025150 au : 1.0797 S( 1) --> V( 1) amplitude = 0.8413 alpha S( 2) --> V( 2) amplitude = -0.5247 alpha Excited state 7: excitation energy (eV) = 17.5881 Total energy for state 7: -0.35821524 au : 0.8449 S( 1) --> V( 1) amplitude = 0.5295 alpha S( 2) --> V( 2) amplitude = 0.8442 alpha Excited state 8: excitation energy (eV) = 17.6610 Total energy for state 8: -0.35553451 au : 0.8441 S( 1) --> V( 2) amplitude = 0.8795 alpha S( 2) --> V( 1) amplitude = 0.4675 alpha Excited state 9: excitation energy (eV) = 21.1546 Total energy for state 9: -0.22714764 au : 1.0000 S( 1) --> V( 6) amplitude = -0.6584 alpha S( 2) --> V( 4) amplitude = 0.7525 alpha Excited state 10: excitation energy (eV) = 21.1546 Total energy for state 10: -0.22714764 au : 1.0000 S( 1) --> V( 7) amplitude = -0.6584 alpha S( 2) --> V( 5) amplitude = 0.7525 alpha Excited state 11: excitation energy (eV) = 21.1612 Total energy for state 11: -0.22690329 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6921 alpha S( 2) --> V( 6) amplitude = 0.7216 alpha Excited state 12: excitation energy (eV) = 21.1612 Total energy for state 12: -0.22690329 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6921 alpha S( 2) --> V( 7) amplitude = 0.7216 alpha Excited state 13: excitation energy (eV) = 21.3090 Total energy for state 13: -0.22147190 au : 0.9945 S( 1) --> V( 8) amplitude = 0.4237 alpha S( 2) --> V( 3) amplitude = 0.9016 alpha Excited state 14: excitation energy (eV) = 21.3915 Total energy for state 14: -0.21844238 au : 0.9945 S( 1) --> V( 3) amplitude = 0.8737 alpha S( 2) --> V( 8) amplitude = 0.4793 alpha Excited state 15: excitation energy (eV) = 22.8202 Total energy for state 15: -0.16593721 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7217 alpha S( 2) --> V( 6) amplitude = 0.6922 alpha Excited state 16: excitation energy (eV) = 22.8202 Total energy for state 16: -0.16593720 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7217 alpha S( 2) --> V( 7) amplitude = 0.6922 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.56s System time 0.00s Wall time 3.23s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3246 -0.3195 -- Virtual -- 0.1420 0.1862 0.3422 0.3496 0.3496 0.3520 0.3520 0.3773 0.9608 0.9639 1.6012 1.6205 1.6205 1.6249 1.6249 1.6621 1.8456 1.8456 1.8457 1.8457 1.8457 1.8459 1.8459 1.8459 1.8459 1.8467 2.7808 2.7825 4.1351 4.1563 4.1563 4.1610 4.1610 4.2000 5.7443 5.7443 5.7450 5.7450 5.7450 5.7450 5.7450 5.7450 5.7450 5.7450 5.7451 5.7451 5.7451 5.7451 7.7384 7.7384 7.7387 7.7387 7.7388 7.7388 7.7388 7.7388 7.7388 7.7391 9.1385 9.1418 9.2941 9.3039 9.3039 9.3062 9.3062 9.3278 22.0045 22.0572 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 H 0.000000 1.000000 2 H 0.000000 1.000000 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0000 Y -0.0000 Z -0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -2.8074 XY 0.0000 YY -2.8074 XZ -0.0000 YZ 0.0000 ZZ -2.8138 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0000 XYY 0.0000 YYY -0.0000 XXZ -0.0000 XYZ 0.0000 YYZ 0.0000 XZZ -0.0000 YZZ -0.0000 ZZZ -0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -3.7529 XXXY 0.0000 XXYY -1.2510 XYYY 0.0000 YYYY -3.7529 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -12.2043 XYZZ 0.0000 YYZZ -12.2043 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -69.5281 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:35:042020ThuDec1715:35:042020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.95\\\@ Total job time: 7.18s(wall), 1.58s(cpu) Thu Dec 17 15:35:04 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************